Unlocking synergy in bimetallic catalysts by core–shell design

Extending the toolbox from mono- to bimetallic catalysts is key in realizing efficient chemical processes¹. Traditionally, the performance of bimetallic catalysts featuring one active and one selective metal is optimized by varying the metal composition^1–3, often resulting in a compromise between the catalytic properties of the two metals^4–6. Here we show that by designing the atomic distribution of bimetallic Au–Pd nanocatalysts, we obtain a synergistic catalytic performance in the industrially relevant selective hydrogenation of butadiene. Our single-crystalline Au-core Pd-shell nanorods were up to 50 times more active than their alloyed and monometallic counterparts, while retaining high selectivity. We find a shell-thickness-dependent catalytic activity, indicating that not only the nature of the surface but also several subsurface layers play a crucial role in the catalytic performance, and rationalize this finding using density functional theory calculations. Our results open up an alternative avenue for the structural design of bimetallic catalysts.